Geometry & MOs

Info

ID:

325238

PubChem CID:

126682235

Reduced:

ClON5C21H22 (1)

Stoich.:

ABC5D21E22 (1)

Weight, g/mol:

876.498533

ΔHf, kcal/mol:

42.85

Dipole, Da:

3.02

IP(EA), eV:

 -9.22(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

4-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[4-[(6-ethoxy-6-oxohexyl)-methylamino]phenoxy]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid

Drug info:

PubChemData

Smile

C[C@@H]1C[C@@H](CCO1)N2C(=NC3=CN=C4C=CC(=CC4=C32)Cl)CN5C=C(C=N5)C

DOS

IR

Vibrations